2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C13H22N4O8 — CID 18220801

IUPAC2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O8/c14-6(1-3-9(15)19)11(22)17-8(5-18)12(23)16-7(13(24)25)2-4-10(20)21/h6-8,18H,1-5,14H2,(H2,15,19)(H,16,23)(H,17,22)(H,20,21)(H,24,25)
InChIKeyRWQCWSGOOOEGPB-UHFFFAOYSA-N
MW362.34 g/mol
LogP-3.51
Rot. Bonds12

About 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18220801) has the molecular formula C13H22N4O8 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID18220801
Molecular FormulaC13H22N4O8
Molecular Weight362.34 g/mol
Exact Mass362.14
IUPAC Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O8/c14-6(1-3-9(15)19)11(22)17-8(5-18)12(23)16-7(13(24)25)2-4-10(20)21/h6-8,18H,1-5,14H2,(H2,15,19)(H,16,23)(H,17,22)(H,20,21)(H,24,25)
InChIKeyRWQCWSGOOOEGPB-UHFFFAOYSA-N
XLogP-3.51
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 5-3.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18482879
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479465
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18265140
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264971
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478897
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18479065
5-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18482800
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698681
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263785
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698782

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18220801) is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is RWQCWSGOOOEGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O8/c14-6(1-3-9(15)19)11(22)17-8(5-18)12(23)16-7(13(24)25)2-4-10(20)21/h6-8,18H,1-5,14H2,(H2,15,19)(H,16,23)(H,17,22)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 362.34 g/mol, XLogP of -3.51, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18220801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).